<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-10-31T09:30:52.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.73975529"
                        xFract="0.00263821"
                        y3="1.24191416"
                        yFract="0.16640246"
                        z3="4.01372"
                        zFract="0.200686"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.88497282"
                        xFract="0.33424387"
                        y3="0.00778416"
                        yFract="0.00104299"
                        z3="4.0204396"
                        zFract="0.20102198"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.89539129"
                        xFract="0.16853368"
                        y3="2.49932456"
                        yFract="0.33488124"
                        z3="4.054532"
                        zFract="0.2027266"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03288162"
                        xFract="0.49918456"
                        y3="1.26606232"
                        yFract="0.16963804"
                        z3="4.038208"
                        zFract="0.2019104"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49820517"
                        xFract="0.83422604"
                        y3="7.46329023"
                        yFract="0.99999653"
                        z3="4.0143562"
                        zFract="0.20071781"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18963213"
                        xFract="0.66737046"
                        y3="2.4912147"
                        yFract="0.33379461"
                        z3="4.0083024"
                        zFract="0.20041512"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="11.49156306"
                        xFract="0.99995845"
                        y3="4.97795902"
                        yFract="0.66699024"
                        z3="4.0205558"
                        zFract="0.20102779"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.03673826"
                        xFract="0.33415998"
                        y3="3.73600343"
                        yFract="0.50058223"
                        z3="4.0250196"
                        zFract="0.20125098"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03492458"
                        xFract="0.16776699"
                        y3="6.21654902"
                        yFract="0.8329473"
                        z3="4.0025026"
                        zFract="0.20012513"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18772857"
                        xFract="0.50070236"
                        y3="4.97571107"
                        yFract="0.66668904"
                        z3="3.994398"
                        zFract="0.1997199"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.34691402"
                        xFract="0.83438835"
                        y3="3.73472191"
                        yFract="0.50041052"
                        z3="4.0120736"
                        zFract="0.20060368"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33948026"
                        xFract="0.66605727"
                        y3="6.2344624"
                        yFract="0.83534749"
                        z3="4.0178564"
                        zFract="0.20089282"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.0183765"
                        xFract="0.00125669"
                        y3="0.01307088"
                        yFract="0.00175135"
                        z3="5.9766494"
                        zFract="0.29883247"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.17475532"
                        xFract="0.16890198"
                        y3="1.24564896"
                        yFract="0.16690288"
                        z3="6.0126162"
                        zFract="0.30063081"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.34398578"
                        xFract="0.33543367"
                        y3="2.51710905"
                        yFract="0.33726416"
                        z3="6.0999402"
                        zFract="0.30499701"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.32439365"
                        xFract="0.50086585"
                        y3="0.01382915"
                        yFract="0.00185295"
                        z3="6.0064592"
                        zFract="0.30032296"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.49906692"
                        xFract="0.6707366"
                        y3="1.24487553"
                        yFract="0.16679925"
                        z3="5.9790814"
                        zFract="0.29895407"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64162268"
                        xFract="0.83603876"
                        y3="2.48848641"
                        yFract="0.33342905"
                        z3="5.9694334"
                        zFract="0.29847167"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.77850006"
                        xFract="0.99980468"
                        y3="3.74519294"
                        yFract="0.50181352"
                        z3="6.013301"
                        zFract="0.30066505"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.31526786"
                        xFract="0.16655303"
                        y3="4.98818734"
                        yFract="0.66836072"
                        z3="5.9813332"
                        zFract="0.29906666"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.49172908"
                        xFract="0.3356079"
                        y3="6.23450889"
                        yFract="0.83535372"
                        z3="5.9598532"
                        zFract="0.29799266"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.50337828"
                        xFract="0.50417677"
                        y3="3.73852036"
                        yFract="0.50091947"
                        z3="5.9622484"
                        zFract="0.29811242"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.6433226"
                        xFract="0.66849225"
                        y3="4.9923359"
                        yFract="0.66891658"
                        z3="5.9683928"
                        zFract="0.29841964"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.78078057"
                        xFract="0.8332468"
                        y3="6.23529112"
                        yFract="0.83545853"
                        z3="5.999558"
                        zFract="0.2999779"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.95204434"
                        xFract="0.1732981"
                        y3="5.9904354"
                        yFract="0.80265063"
                        z3="9.4902676"
                        zFract="0.47451338"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.7417799"
                        xFract="0.11162302"
                        y3="4.81479712"
                        yFract="0.64512839"
                        z3="8.8318556"
                        zFract="0.44159278"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.05978006"
                        xFract="0.22047795"
                        y3="5.47280285"
                        yFract="0.73329372"
                        z3="7.780577"
                        zFract="0.38902885"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.48439681"
                        xFract="0.52972395"
                        y3="5.05636093"
                        yFract="0.67749521"
                        z3="9.4109142"
                        zFract="0.47054571"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.21416715"
                        xFract="0.53780343"
                        y3="4.46771001"
                        yFract="0.59862264"
                        z3="7.7903888"
                        zFract="0.38951944"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.84035453"
                        xFract="0.5322794"
                        y3="2.17065191"
                        yFract="0.29084282"
                        z3="8.2963484"
                        zFract="0.41481742"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.58846836"
                        xFract="0.39724929"
                        y3="3.74991707"
                        yFract="0.5024465"
                        z3="10.2547082"
                        zFract="0.51273541"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.19301323"
                        xFract="0.77152484"
                        y3="2.67444762"
                        yFract="0.35834575"
                        z3="10.1150024"
                        zFract="0.50575012"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.15085863"
                        xFract="0.83768213"
                        y3="3.34597897"
                        yFract="0.44832336"
                        z3="8.79097"
                        zFract="0.4395485"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.92202947"
                        xFract="0.77502622"
                        y3="2.15282615"
                        yFract="0.28845437"
                        z3="8.4115106"
                        zFract="0.42057553"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.79610982"
                        xFract="0.21270113"
                        y3="5.13219434"
                        yFract="0.68765603"
                        z3="8.8209656"
                        zFract="0.44104828"/>
                  <atom elementType="C"
                        id="a60"
                        x3="5.68634154"
                        xFract="0.39549097"
                        y3="3.94568418"
                        yFract="0.52867708"
                        z3="9.1742196"
                        zFract="0.45871098"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.16090188"
                        xFract="0.55253525"
                        y3="4.15555539"
                        yFract="0.55679745"
                        z3="8.8626812"
                        zFract="0.44313406"/>
                  <atom elementType="C"
                        id="a62"
                        x3="8.14330767"
                        xFract="0.74327393"
                        y3="3.010046"
                        yFract="0.40331214"
                        z3="9.080289"
                        zFract="0.45401445"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.11835981"
                        xFract="0.40648982"
                        y3="2.79773518"
                        yFract="0.37486489"
                        z3="8.4872602"
                        zFract="0.42436301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ni48O">
                  <atomArray count="4 10 48 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3254000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">512.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-20.1882 -14.1418 -12.7073 -10.2655 -9.0398 -7.1898 -6.9076 -6.1730 -5.4935 -5.2262 -5.1281 -4.4094 -4.3863 -4.3788 -4.3728 -4.3645 -4.3564 -4.1523 -4.0329 -3.7627 -3.5816 -3.4271 -3.3206 -3.2983 -3.2962 -3.2932 -3.2373 -3.1974 -3.1451 -3.0006 -2.9782 -2.9694 -2.9459 -2.8634 -2.8626 -2.8480 -2.5316 -2.4659 -2.4620 -2.4564 -2.2966 -2.2925 -2.2854 -2.2780 -2.2696 -2.2646 -2.2455 -2.2380 -2.2253 -2.2026 -2.2006 -2.1996 -2.0204 -2.0107 -1.9756 -1.9737 -1.9535 -1.9475 -1.9242 -1.9203 -1.9156 -1.9071 -1.8944 -1.8838 -1.8204 -1.8174 -1.7939 -1.7910 -1.7847 -1.6738 -1.6725 -1.6699 -1.6692 -1.6670 -1.6628 -1.6623 -1.6581 -1.6498 -1.6326 -1.4858 -1.4537 -1.4504 -1.4446 -1.4421 -1.4382 -1.4350 -1.4303 -1.4274 -1.2964 -1.2935 -1.2888 -1.2789 -1.2732 -1.2356 -1.0263 -1.0176 -1.0097 -1.0065 -1.0035 -0.9998 -0.9977 -0.9906 -0.9883 -0.9703 -0.9650 -0.9502 -0.9497 -0.9171 -0.8990 -0.8829 -0.8619 -0.8567 -0.8418 -0.8386 -0.8384 -0.8382 -0.8377 -0.8333 -0.8285 -0.7978 -0.7940 -0.7833 -0.7814 -0.7569 -0.7560 -0.7402 -0.7084 -0.7052 -0.7033 -0.7015 -0.6976 -0.6916 -0.6884 -0.6846 -0.6737 -0.6696 -0.6620 -0.5465 -0.5353 -0.4704 -0.4699 -0.4360 -0.4345 -0.4251 -0.4135 -0.4104 -0.4004 -0.3963 -0.3773 -0.3591 -0.3583 -0.3274 -0.3270 -0.3090 -0.3022 -0.2943 -0.2865 -0.2789 -0.2630 -0.1815 -0.1716 -0.1693 -0.1602 -0.1472 -0.1242 -0.0031 -0.0030 0.0026 0.0054 0.0121 0.0139 0.0189 0.0242 0.0270 0.0309 0.0350 0.0414 0.0795 0.0865 0.0906 0.1272 0.1368 0.1546 0.2251 0.2286 0.3376 0.3424 0.3443 0.3492 0.3533 0.3556 0.3569 0.3672 0.4320 0.4362 0.4383 0.4400 0.5180 0.5218 0.6464 0.6530 0.6562 0.6600 0.6642 0.6678 0.6810 0.6829 0.6894 0.6918 0.6923 0.6930 0.7023 0.7109 0.7133 0.7152 0.7209 0.7245 0.7502 0.7584 0.7897 0.7945 0.7975 0.8153 0.8263 0.8353 0.8853 0.8916 0.9041 0.9079 0.9087 0.9128 0.9131 0.9169 0.9259 0.9275 0.9295 0.9311 0.9351 0.9371 0.9387 0.9445 0.9482 0.9717 0.9756 0.9784 0.9816 0.9855 0.9864 0.9886 0.9897 0.9930 0.9936 0.9950 0.9977 1.0323 1.0330 1.0388 1.0635 1.0670 1.0682 1.0836 1.0906 1.1221 1.1241 1.1253 1.2739 1.2791 1.2841 1.3171 1.3184 1.3187 1.3204 2.0320 2.0536 2.0602 2.0889 2.1287 2.1381 2.2964 2.3189 2.3388 2.4156 3.5382 3.5409 3.5608 4.1234 4.1755 4.1879 4.2001 4.2090 4.2371 4.2969 4.3196 4.3331 4.3533 4.3757 4.4414 4.9226 5.9417 6.1330 6.2338 6.2903 6.3339 6.4389 6.4943 6.5040 6.5127 6.6811 6.7066 6.7793 6.7804 6.8892 7.0376 7.1440 7.2884 7.3816 7.4486 7.5587 7.6078 7.6252 7.6324 7.7359 7.7887 7.8205 7.8244 7.9339 8.0682 8.1787 8.3159 8.3789 8.4235 8.4840 8.5502 8.6298 8.6414 8.7365 8.8863 8.9693 8.9953 9.0566 9.1892 9.2792 9.3889 9.4335 9.4869 9.5119 9.6862 9.9994 -20.1882 -14.1412 -12.7104 -10.2581 -9.0417 -7.1815 -6.6040 -6.1653 -5.7117 -5.2973 -5.2002 -5.0618 -4.8933 -4.8818 -4.3628 -4.2240 -3.9653 -3.7001 -3.6682 -3.6490 -3.5930 -3.5861 -3.4656 -3.2609 -3.1100 -3.0800 -3.0571 -3.0158 -2.9728 -2.8897 -2.8652 -2.8328 -2.8282 -2.7971 -2.7770 -2.7075 -2.5461 -2.5178 -2.4706 -2.4455 -2.4303 -2.3738 -2.3641 -2.3543 -2.3434 -2.3413 -2.3361 -2.3152 -2.2978 -2.2862 -2.2808 -2.1921 -2.1827 -2.1418 -2.1294 -2.1243 -2.0988 -2.0961 -2.0461 -2.0440 -2.0314 -2.0244 -2.0207 -1.8462 -1.8005 -1.7773 -1.7640 -1.7463 -1.7187 -1.7122 -1.7085 -1.7045 -1.7018 -1.6979 -1.6678 -1.6667 -1.5407 -1.5194 -1.4905 -1.4875 -1.4810 -1.4385 -1.4247 -1.4102 -1.3787 -1.3567 -1.3282 -1.2942 -1.2838 -1.2645 -1.2551 -1.2412 -1.2311 -1.1528 -1.1114 -1.0725 -1.0563 -1.0477 -1.0390 -1.0341 -1.0174 -1.0046 -0.9936 -0.9827 -0.9780 -0.9655 -0.9481 -0.8420 -0.8365 -0.8262 -0.7775 -0.7653 -0.7424 -0.7361 -0.7271 -0.7233 -0.7201 -0.7166 -0.7064 -0.6994 -0.6902 -0.6848 -0.6743 -0.6634 -0.6591 -0.6178 -0.6037 -0.5838 -0.5738 -0.5677 -0.5546 -0.5470 -0.5365 -0.5338 -0.5298 -0.5267 -0.5231 -0.5153 -0.5098 -0.5052 -0.4934 -0.4815 -0.4121 -0.3999 -0.3841 -0.3762 -0.3719 -0.3651 -0.3509 -0.3444 -0.3218 -0.3180 -0.3144 -0.3078 -0.2978 -0.2757 -0.2713 -0.2632 -0.2401 -0.2147 -0.2096 -0.2058 -0.2027 -0.2006 -0.1866 -0.1658 -0.1409 -0.0963 -0.0077 0.0068 0.0177 0.0232 0.0529 0.0790 0.0862 0.0950 0.0981 0.1078 0.1184 0.1336 0.1387 0.1444 0.1497 0.1687 0.1832 0.1929 0.2578 0.2728 0.3106 0.3200 0.3242 0.3351 0.3855 0.3992 0.4086 0.4180 0.4256 0.4349 0.4435 0.4858 0.4884 0.5018 0.5073 0.5161 0.5224 0.5338 0.5356 0.5521 0.5604 0.5635 0.5707 0.5937 0.6131 0.6234 0.6386 0.6445 0.6468 0.6637 0.6688 0.6766 0.6875 0.7029 0.7072 0.7228 0.7300 0.7551 0.7762 0.8020 0.8485 0.8562 0.8867 0.8908 0.8968 0.9004 0.9076 0.9151 0.9215 0.9269 0.9285 0.9329 0.9355 0.9454 0.9645 0.9676 0.9830 0.9874 1.0020 1.0039 1.0105 1.0166 1.0248 1.0270 1.0350 1.0493 1.0520 1.0564 1.0675 1.0707 1.0770 1.0825 1.0948 1.1034 1.1338 1.1599 1.1632 1.3070 1.3122 1.3452 1.4886 1.4966 1.6700 1.6967 1.7123 1.7212 1.9529 2.0047 2.2993 2.3132 2.3587 2.7530 2.7862 2.9388 3.1121 3.2451 3.6171 3.6496 3.6753 3.7592 3.8167 3.8487 4.1013 4.5405 4.6548 4.6926 4.8126 4.9990 5.1004 5.1604 5.2175 5.3055 5.5856 5.6789 5.7218 5.7599 5.8852 6.0083 6.0435 6.1021 6.3241 6.4938 6.7198 6.9069 7.1100 7.2972 7.4515 7.5296 7.7992 7.8578 7.9611 7.9980 8.0777 8.1522 8.1921 8.2255 8.2914 8.3406 8.3850 8.5215 8.6074 8.6990 8.7870 8.8146 8.8939 8.9631 9.0420 9.1015 9.1982 9.2703 9.3173 9.3572 9.4233 9.4809 9.6133 9.6905 9.7984 9.8586 9.9836 10.1270 -20.1882 -14.1416 -12.7088 -10.2614 -9.0408 -7.1855 -6.6016 -6.1678 -5.7025 -5.2781 -5.2121 -5.0955 -4.8866 -4.8564 -4.4088 -4.1530 -3.9508 -3.7319 -3.7033 -3.6200 -3.5957 -3.5877 -3.4572 -3.2566 -3.1018 -3.0762 -3.0552 -3.0173 -2.9709 -2.8919 -2.8706 -2.8335 -2.8246 -2.8061 -2.7842 -2.7048 -2.5624 -2.5236 -2.4859 -2.4412 -2.4150 -2.3785 -2.3672 -2.3538 -2.3447 -2.3390 -2.3285 -2.3177 -2.3015 -2.2893 -2.2856 -2.1939 -2.1833 -2.1459 -2.1408 -2.1248 -2.0922 -2.0908 -2.0446 -2.0409 -2.0336 -2.0231 -2.0207 -1.8463 -1.8048 -1.7742 -1.7621 -1.7517 -1.7214 -1.7140 -1.7092 -1.7016 -1.6962 -1.6946 -1.6662 -1.6608 -1.5442 -1.5175 -1.4938 -1.4864 -1.4822 -1.4359 -1.4188 -1.4175 -1.3795 -1.3542 -1.3288 -1.2936 -1.2839 -1.2666 -1.2493 -1.2384 -1.2298 -1.1579 -1.1106 -1.0730 -1.0508 -1.0455 -1.0393 -1.0303 -1.0118 -1.0021 -0.9936 -0.9831 -0.9773 -0.9702 -0.9552 -0.8397 -0.8312 -0.8265 -0.7725 -0.7641 -0.7453 -0.7422 -0.7336 -0.7284 -0.7220 -0.7141 -0.7042 -0.7014 -0.6977 -0.6804 -0.6731 -0.6663 -0.6600 -0.6154 -0.6031 -0.5804 -0.5774 -0.5618 -0.5512 -0.5480 -0.5423 -0.5353 -0.5323 -0.5269 -0.5219 -0.5174 -0.5099 -0.5046 -0.4901 -0.4755 -0.4143 -0.3972 -0.3839 -0.3795 -0.3690 -0.3598 -0.3503 -0.3427 -0.3303 -0.3182 -0.3148 -0.3091 -0.3003 -0.2856 -0.2765 -0.2672 -0.2394 -0.2239 -0.2168 -0.2067 -0.1977 -0.1906 -0.1825 -0.1666 -0.1461 -0.0957 -0.0033 0.0048 0.0195 0.0273 0.0578 0.0767 0.0860 0.0896 0.1049 0.1113 0.1176 0.1325 0.1396 0.1453 0.1505 0.1674 0.1822 0.1929 0.2554 0.2725 0.3153 0.3198 0.3260 0.3322 0.3876 0.3969 0.4071 0.4164 0.4287 0.4361 0.4398 0.4873 0.4902 0.5047 0.5074 0.5173 0.5308 0.5374 0.5432 0.5532 0.5577 0.5652 0.5709 0.5967 0.6079 0.6269 0.6358 0.6396 0.6447 0.6657 0.6689 0.6731 0.6880 0.7000 0.7060 0.7251 0.7321 0.7515 0.7804 0.8157 0.8432 0.8520 0.8853 0.8928 0.8963 0.8987 0.9072 0.9120 0.9184 0.9240 0.9296 0.9314 0.9350 0.9494 0.9628 0.9671 0.9820 0.9880 1.0030 1.0056 1.0082 1.0153 1.0274 1.0327 1.0360 1.0473 1.0557 1.0624 1.0670 1.0696 1.0731 1.0801 1.0891 1.0973 1.1354 1.1637 1.1664 1.3077 1.3105 1.3469 1.4887 1.4942 1.6727 1.7050 1.7156 1.7214 1.9524 2.0001 2.2992 2.3049 2.3536 2.7487 2.7897 2.9274 3.1262 3.2316 3.6145 3.6302 3.6830 3.7459 3.8295 3.8480 4.1098 4.5483 4.6515 4.7113 4.7997 5.0444 5.0799 5.1830 5.2096 5.3190 5.5799 5.6715 5.7063 5.7726 5.9089 5.9883 6.0546 6.1048 6.3635 6.5307 6.7850 6.8821 7.0051 7.2454 7.4164 7.5662 7.7548 7.8734 7.9559 7.9716 8.0741 8.1507 8.1974 8.2150 8.2715 8.3695 8.4091 8.4387 8.5320 8.6315 8.6998 8.8122 8.8693 8.9310 8.9842 9.1365 9.2082 9.2461 9.3377 9.3892 9.5064 9.5372 9.5924 9.7541 9.8138 9.8586 10.0187 10.1549 -20.1882 -14.1416 -12.7089 -10.2622 -9.0390 -7.1834 -6.6044 -6.1683 -5.6968 -5.2698 -5.1999 -5.1225 -4.8848 -4.8545 -4.4132 -4.1757 -3.9511 -3.7351 -3.6790 -3.6452 -3.5930 -3.5836 -3.4513 -3.2651 -3.0856 -3.0761 -3.0477 -3.0236 -2.9718 -2.8893 -2.8731 -2.8334 -2.8302 -2.8131 -2.7792 -2.7066 -2.5478 -2.5172 -2.4751 -2.4384 -2.4250 -2.3778 -2.3709 -2.3536 -2.3437 -2.3407 -2.3350 -2.3161 -2.2990 -2.2907 -2.2833 -2.1927 -2.1854 -2.1420 -2.1358 -2.1186 -2.0948 -2.0917 -2.0448 -2.0434 -2.0296 -2.0250 -2.0218 -1.8457 -1.8043 -1.7766 -1.7624 -1.7504 -1.7179 -1.7147 -1.7086 -1.7044 -1.6980 -1.6938 -1.6669 -1.6633 -1.5352 -1.5226 -1.4929 -1.4863 -1.4821 -1.4489 -1.4216 -1.4116 -1.3755 -1.3594 -1.3259 -1.2922 -1.2853 -1.2632 -1.2538 -1.2377 -1.2314 -1.1623 -1.1096 -1.0713 -1.0512 -1.0459 -1.0397 -1.0300 -1.0170 -1.0061 -0.9881 -0.9809 -0.9789 -0.9659 -0.9502 -0.8381 -0.8318 -0.8283 -0.7742 -0.7653 -0.7439 -0.7426 -0.7306 -0.7214 -0.7179 -0.7119 -0.7086 -0.7035 -0.6943 -0.6903 -0.6715 -0.6615 -0.6568 -0.6128 -0.6031 -0.5829 -0.5810 -0.5701 -0.5546 -0.5490 -0.5414 -0.5321 -0.5304 -0.5271 -0.5217 -0.5131 -0.5122 -0.5066 -0.4953 -0.4701 -0.4049 -0.3997 -0.3829 -0.3779 -0.3671 -0.3607 -0.3531 -0.3442 -0.3297 -0.3200 -0.3169 -0.3122 -0.3035 -0.2775 -0.2731 -0.2595 -0.2400 -0.2218 -0.2144 -0.2057 -0.2022 -0.1959 -0.1816 -0.1746 -0.1490 -0.0987 -0.0043 0.0043 0.0199 0.0262 0.0544 0.0800 0.0845 0.0936 0.1034 0.1086 0.1190 0.1312 0.1395 0.1420 0.1456 0.1687 0.1823 0.1961 0.2597 0.2738 0.3153 0.3195 0.3251 0.3303 0.3915 0.3944 0.4074 0.4142 0.4283 0.4358 0.4445 0.4859 0.4908 0.5018 0.5083 0.5183 0.5264 0.5361 0.5407 0.5470 0.5579 0.5641 0.5688 0.5957 0.6068 0.6281 0.6373 0.6406 0.6456 0.6654 0.6724 0.6751 0.6911 0.6994 0.7071 0.7230 0.7351 0.7587 0.7829 0.8088 0.8434 0.8497 0.8869 0.8929 0.8951 0.8989 0.9053 0.9095 0.9210 0.9235 0.9286 0.9310 0.9360 0.9549 0.9638 0.9679 0.9844 0.9884 1.0016 1.0051 1.0095 1.0180 1.0231 1.0310 1.0377 1.0475 1.0509 1.0619 1.0689 1.0705 1.0721 1.0814 1.0918 1.1011 1.1357 1.1605 1.1642 1.3074 1.3115 1.3436 1.4894 1.4962 1.6814 1.6984 1.7139 1.7242 1.9520 2.0066 2.3000 2.3160 2.3555 2.7552 2.7819 2.9575 3.0919 3.2324 3.6224 3.6356 3.6750 3.7541 3.8292 3.8518 4.0953 4.5595 4.6501 4.6902 4.8056 5.0158 5.1161 5.1676 5.2036 5.3130 5.5502 5.6697 5.6856 5.7534 5.8968 5.9779 6.0655 6.0845 6.4082 6.5081 6.7193 6.9045 7.0846 7.2979 7.4469 7.5156 7.7611 7.8103 7.9355 8.0011 8.0313 8.1081 8.1880 8.2840 8.3082 8.3621 8.4128 8.4519 8.5807 8.7432 8.7752 8.8181 8.8658 8.9708 9.0097 9.0800 9.2050 9.2468 9.2966 9.4108 9.4722 9.5744 9.6013 9.7014 9.8115 9.8380 9.9996 10.1621 -20.1883 -14.1413 -12.7104 -10.2581 -9.0409 -7.1817 -6.1992 -6.0076 -5.9872 -5.9612 -5.2332 -5.1666 -4.6818 -4.6462 -4.5733 -4.1783 -3.9213 -3.8364 -3.8286 -3.7992 -3.6077 -3.3459 -3.1730 -3.0911 -3.0871 -3.0717 -3.0367 -3.0310 -2.8781 -2.7071 -2.7045 -2.6994 -2.6935 -2.6863 -2.6784 -2.6122 -2.6086 -2.5969 -2.5492 -2.5436 -2.5396 -2.5347 -2.5246 -2.5203 -2.4869 -2.4248 -2.4057 -2.3911 -2.2150 -2.2125 -2.2080 -2.1601 -2.1571 -2.1523 -2.1397 -2.1366 -2.1306 -2.1238 -2.1210 -2.1167 -2.1105 -2.1072 -2.0979 -1.8838 -1.8771 -1.8703 -1.7549 -1.7499 -1.7450 -1.7410 -1.7346 -1.7282 -1.5915 -1.5834 -1.5778 -1.5746 -1.5674 -1.5648 -1.5541 -1.5360 -1.5285 -1.4094 -1.3434 -1.3348 -1.3103 -1.2906 -1.2846 -1.2814 -1.2770 -1.2699 -1.2484 -1.1735 -1.1727 -1.1548 -1.0761 -1.0732 -1.0674 -1.0321 -1.0181 -1.0070 -0.9963 -0.9918 -0.9848 -0.9808 -0.9788 -0.9775 -0.8979 -0.8923 -0.8832 -0.8461 -0.8435 -0.8409 -0.8368 -0.8346 -0.8244 -0.6980 -0.6790 -0.6662 -0.6138 -0.6100 -0.6059 -0.5984 -0.5941 -0.5905 -0.5864 -0.5808 -0.5770 -0.5660 -0.5630 -0.5572 -0.5521 -0.5426 -0.5346 -0.5223 -0.5121 -0.5040 -0.4955 -0.4846 -0.4805 -0.3760 -0.3731 -0.3677 -0.3640 -0.3579 -0.3552 -0.3523 -0.3494 -0.3478 -0.3449 -0.3413 -0.3396 -0.2913 -0.2835 -0.2742 -0.1756 -0.1587 -0.1457 -0.1421 -0.1349 -0.1289 -0.1223 -0.1165 -0.1085 -0.0368 -0.0332 -0.0320 -0.0282 -0.0258 -0.0238 -0.0214 -0.0183 -0.0143 -0.0095 -0.0018 0.0177 0.0454 0.0458 0.0523 0.0568 0.0636 0.0923 0.1495 0.1564 0.1616 0.1640 0.1691 0.1711 0.1764 0.1830 0.2178 0.2467 0.2556 0.2700 0.2739 0.2790 0.3017 0.3884 0.4034 0.4764 0.4789 0.4817 0.5109 0.5249 0.5274 0.5290 0.5353 0.5408 0.5506 0.5610 0.5647 0.5715 0.5865 0.5929 0.5962 0.6004 0.6045 0.6066 0.6108 0.6147 0.6315 0.6871 0.6891 0.6925 0.7060 0.7097 0.7109 0.7152 0.7168 0.7191 0.8108 0.8136 0.8186 0.8436 0.8496 0.8518 0.8711 0.8729 0.8759 0.9083 0.9120 0.9158 0.9223 0.9241 0.9263 0.9277 0.9314 0.9433 0.9514 0.9531 0.9569 1.0484 1.0518 1.0547 1.0576 1.0603 1.0644 1.0846 1.0910 1.0931 1.0979 1.1053 1.1120 1.1163 1.1188 1.1391 1.1415 1.1435 1.1465 1.1487 1.1500 1.2357 2.3405 2.3540 2.3756 2.5961 2.6442 2.7154 2.7178 2.7225 2.7232 2.7251 2.7303 2.8715 3.3242 3.3323 3.3410 3.3499 3.3541 3.3654 3.9912 4.0644 4.2536 4.6542 4.6714 4.6787 4.6979 4.7148 4.7287 4.8363 4.8496 4.9187 5.5487 5.8003 5.9621 6.4162 6.5706 6.5954 6.6163 6.6461 6.6644 6.7964 6.8736 6.9535 7.1205 7.1879 7.2929 7.7025 7.8993 8.0177 8.1458 8.1772 8.3067 8.4376 8.4580 8.5013 8.5387 8.5642 8.6029 8.6514 8.6882 8.7550 8.8208 8.9463 9.0132 9.0676 9.1627 9.2217 9.3099 9.4069 9.4766 9.5680 9.6301 9.6794 9.8225 9.8499 9.8905 9.9674 10.1425</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99806 0.94810 0.81336 0.68121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99708 0.89229 0.77012 0.67903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99065 0.93941 0.79245 0.62947 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-20.1817 -14.1343 -12.6991 -10.2562 -9.0295 -7.1776 -6.9236 -6.1588 -5.4989 -5.2081 -5.1128 -4.3881 -4.3633 -4.3550 -4.3479 -4.3403 -4.3312 -4.1299 -3.9851 -3.7103 -3.5279 -3.3648 -3.2482 -3.2032 -3.2011 -3.1980 -3.1261 -3.0930 -2.9170 -2.7943 -2.5172 -2.5064 -2.5014 -2.4843 -2.4564 -2.4502 -2.4436 -2.0114 -1.9904 -1.9862 -1.9762 -1.9617 -1.9430 -1.8476 -1.8423 -1.8230 -1.7983 -1.7972 -1.7944 -1.6796 -1.6765 -1.6736 -1.4749 -1.4697 -1.4320 -1.4227 -1.3968 -1.3908 -1.3891 -1.3562 -1.3542 -1.3316 -1.3306 -1.3249 -1.3069 -1.2957 -1.2550 -1.2273 -1.2271 -1.2030 -1.1987 -1.1834 -1.0504 -1.0411 -0.9722 -0.9711 -0.9677 -0.9632 -0.9583 -0.9367 -0.8171 -0.8121 -0.7681 -0.7667 -0.7632 -0.7577 -0.7569 -0.7512 -0.7498 -0.7463 -0.7427 -0.7281 -0.7236 -0.6950 -0.5192 -0.5115 -0.4993 -0.3723 -0.3670 -0.3619 -0.3603 -0.3516 -0.3423 -0.3365 -0.3279 -0.3155 -0.3051 -0.3018 -0.2941 -0.2896 -0.2701 -0.2560 -0.2303 -0.1955 -0.1930 -0.1895 -0.1859 -0.1826 -0.1794 -0.1261 -0.1221 -0.1175 -0.1101 -0.0575 -0.0398 -0.0384 -0.0200 -0.0186 -0.0160 -0.0138 -0.0085 -0.0047 0.0535 0.0542 0.0642 0.0757 0.0792 0.1096 0.1237 0.1698 0.1850 0.1958 0.2048 0.2073 0.2096 0.2112 0.2584 0.2601 0.2608 0.3112 0.3129 0.4087 0.4128 0.4197 0.4272 0.4293 0.4347 0.4436 0.4535 0.4744 0.4784 0.4824 0.4872 0.4977 0.5125 0.6155 0.6217 0.6286 0.7278 0.7284 0.7334 0.7680 0.7707 0.7721 0.7763 0.7806 0.7884 0.8389 0.8499 0.8522 0.8744 0.8800 0.8870 0.8897 0.8928 1.0336 1.0378 1.0465 1.0470 1.0495 1.0544 1.0635 1.0836 1.1010 1.1020 1.1121 1.1156 1.2559 1.2607 1.3052 1.3106 1.3147 1.3166 1.3249 1.3283 1.4075 1.4196 1.4275 1.4319 1.4672 1.4737 1.4803 1.5044 1.5068 1.5127 1.5132 1.5162 1.5200 1.5330 1.5378 1.5466 1.5786 1.5876 1.6289 1.6421 1.6506 1.6567 1.6609 1.6669 1.6722 1.6780 1.6804 1.6865 1.6918 1.7059 1.7086 1.7247 1.7421 1.7442 1.7459 1.7474 1.7480 1.7563 1.7600 1.7676 1.7709 1.7745 1.7783 1.7809 1.7823 1.8117 1.8149 1.8283 1.8317 1.8324 1.8402 1.8420 1.8449 1.8588 1.8620 1.8644 1.8865 1.8981 1.9886 1.9917 1.9921 2.1392 2.1421 2.1469 2.1993 2.2019 2.2024 2.2403 2.5383 2.5450 2.5578 2.6157 2.6328 2.6515 2.6959 2.7062 2.8221 3.8112 3.8130 3.8347 4.4275 4.4288 4.4586 4.4812 4.4833 4.4871 4.4992 4.5184 4.5543 4.6455 4.6678 4.7455 6.0027 6.2826 6.4246 6.4621 6.5129 6.5622 6.6555 6.7155 6.7793 6.7885 6.9676 6.9892 7.0571 7.0583 7.1567 7.5188 7.6588 7.7344 7.8560 7.8596 7.9105 8.1234 8.1374 8.1975 8.2367 8.2676 8.3956 8.5419 8.5441 8.5575 8.6251 8.8268 8.8608 8.9153 8.9602 9.0328 9.0575 9.1348 9.1667 9.2034 9.2380 9.3244 9.3633 9.4663 9.5376 9.6870 9.7135 9.7432 9.7999 9.9509 10.2764 -20.1817 -14.1337 -12.7020 -10.2490 -9.0312 -7.1685 -6.6199 -6.1512 -5.7208 -5.2925 -5.1853 -5.0529 -4.8842 -4.8725 -4.3505 -4.2019 -3.9326 -3.6516 -3.6199 -3.5898 -3.4875 -3.4831 -3.3843 -3.2131 -3.0282 -2.8621 -2.7485 -2.7450 -2.6735 -2.6592 -2.6305 -2.5705 -2.4702 -2.4433 -2.4249 -2.3127 -2.2769 -2.2551 -2.2039 -2.1950 -1.9687 -1.9303 -1.9209 -1.9064 -1.8952 -1.8892 -1.8481 -1.7906 -1.7645 -1.6978 -1.6945 -1.6868 -1.6829 -1.6652 -1.6076 -1.5835 -1.5806 -1.5184 -1.4810 -1.4732 -1.4381 -1.4349 -1.4129 -1.4034 -1.2971 -1.2523 -1.1868 -1.1824 -1.1731 -1.1644 -1.1122 -1.1082 -1.1047 -1.0987 -1.0853 -1.0051 -0.9967 -0.9592 -0.9223 -0.9102 -0.8916 -0.8326 -0.7782 -0.7668 -0.7293 -0.7167 -0.6969 -0.6792 -0.6692 -0.6640 -0.6205 -0.6062 -0.6027 -0.5685 -0.5510 -0.5431 -0.5002 -0.4084 -0.3989 -0.3605 -0.3514 -0.3437 -0.3386 -0.3186 -0.3108 -0.2970 -0.2611 -0.2227 -0.2150 -0.1779 -0.1377 -0.1114 -0.0984 -0.0822 -0.0732 -0.0682 -0.0662 -0.0559 -0.0450 -0.0421 -0.0340 -0.0274 0.0032 0.0071 0.0459 0.0588 0.0604 0.0910 0.1041 0.1172 0.1228 0.1282 0.1304 0.1355 0.1476 0.1539 0.1706 0.1890 0.1992 0.2068 0.2123 0.2159 0.2235 0.2262 0.2351 0.2431 0.2481 0.3034 0.3095 0.3225 0.3365 0.3378 0.3542 0.3619 0.3748 0.4010 0.4049 0.4091 0.4132 0.4190 0.4221 0.4349 0.4456 0.4670 0.4767 0.4853 0.5462 0.5559 0.6701 0.6989 0.7052 0.7234 0.7510 0.7582 0.7663 0.7782 0.7830 0.8071 0.8221 0.8274 0.8322 0.8554 0.8622 0.8722 0.9382 0.9503 0.9755 0.9863 0.9998 1.0133 1.0576 1.0795 1.0971 1.1165 1.1205 1.1292 1.1315 1.1498 1.1532 1.1579 1.1691 1.1845 1.1946 1.2087 1.2315 1.2356 1.2448 1.2673 1.2773 1.2858 1.3017 1.3067 1.3267 1.3364 1.3621 1.3683 1.3736 1.3952 1.4014 1.4085 1.4171 1.4294 1.4481 1.4517 1.4646 1.4770 1.5246 1.6199 1.6231 1.6379 1.6392 1.6548 1.6594 1.6729 1.6802 1.7124 1.7159 1.7187 1.7314 1.7469 1.7511 1.7665 1.7711 1.7771 1.7943 1.7986 1.8277 1.8303 1.8603 1.8731 1.8757 1.8788 1.8841 1.8905 1.8925 1.8954 1.9073 1.9123 1.9180 1.9302 1.9893 1.9954 2.0215 2.0367 2.0474 2.0492 2.0536 2.0572 2.1735 2.1805 2.2829 2.3043 2.3229 2.3292 2.4520 2.6403 2.7767 2.7851 2.9332 3.1819 3.1896 3.2684 3.4332 3.5726 3.8436 3.8723 4.0210 4.1085 4.1458 4.3230 4.4313 4.7721 4.9885 5.0218 5.1353 5.2058 5.3565 5.4471 5.6330 5.7662 5.8820 5.9163 5.9610 6.1635 6.2561 6.2988 6.3585 6.7405 6.7515 6.9432 7.2952 7.4813 7.6406 7.7137 7.8150 8.0398 8.1132 8.2406 8.3277 8.4147 8.4725 8.5233 8.5607 8.6303 8.6536 8.7145 8.7908 8.9200 8.9518 9.0409 9.0522 9.1426 9.3202 9.3368 9.4311 9.5210 9.5805 9.6147 9.7181 9.8395 9.8922 10.0213 10.1601 10.2605 10.4036 10.4646 10.5677 10.6189 -20.1817 -14.1341 -12.7006 -10.2523 -9.0303 -7.1726 -6.6175 -6.1536 -5.7121 -5.2705 -5.2004 -5.0868 -4.8771 -4.8461 -4.3965 -4.1322 -3.9175 -3.6855 -3.6529 -3.5650 -3.4924 -3.4819 -3.3724 -3.2101 -3.0209 -2.8661 -2.7441 -2.7419 -2.6955 -2.6440 -2.6337 -2.5740 -2.4744 -2.4523 -2.4335 -2.3153 -2.2776 -2.2566 -2.2104 -2.1948 -1.9647 -1.9297 -1.9220 -1.9060 -1.8982 -1.8880 -1.8502 -1.7917 -1.7583 -1.6957 -1.6895 -1.6862 -1.6805 -1.6665 -1.6158 -1.6008 -1.5813 -1.5178 -1.4811 -1.4705 -1.4296 -1.4275 -1.4150 -1.4017 -1.2976 -1.2512 -1.1942 -1.1823 -1.1736 -1.1622 -1.1139 -1.1076 -1.1038 -1.0984 -1.0840 -1.0011 -0.9928 -0.9646 -0.9206 -0.9163 -0.8865 -0.8380 -0.7717 -0.7630 -0.7225 -0.7124 -0.7024 -0.6780 -0.6682 -0.6624 -0.6272 -0.6050 -0.6023 -0.5689 -0.5481 -0.5357 -0.5021 -0.4091 -0.4030 -0.3561 -0.3493 -0.3415 -0.3356 -0.3229 -0.3174 -0.2972 -0.2629 -0.2143 -0.2090 -0.1789 -0.1345 -0.1072 -0.1054 -0.0752 -0.0691 -0.0659 -0.0596 -0.0555 -0.0452 -0.0412 -0.0319 -0.0225 -0.0177 -0.0115 0.0450 0.0572 0.0636 0.0873 0.1043 0.1114 0.1200 0.1294 0.1326 0.1386 0.1502 0.1585 0.1651 0.1898 0.1951 0.2077 0.2103 0.2155 0.2198 0.2327 0.2345 0.2380 0.2478 0.3007 0.3056 0.3189 0.3271 0.3343 0.3559 0.3587 0.3777 0.3966 0.4050 0.4110 0.4206 0.4232 0.4266 0.4318 0.4465 0.4675 0.4743 0.4846 0.5495 0.5558 0.6593 0.6972 0.7093 0.7135 0.7586 0.7603 0.7706 0.7841 0.7877 0.8120 0.8186 0.8275 0.8335 0.8564 0.8653 0.8747 0.9359 0.9474 0.9706 0.9792 1.0042 1.0229 1.0543 1.0822 1.0932 1.1071 1.1253 1.1311 1.1379 1.1484 1.1572 1.1591 1.1722 1.1872 1.1953 1.2181 1.2321 1.2393 1.2448 1.2693 1.2840 1.2929 1.2976 1.3053 1.3204 1.3256 1.3610 1.3703 1.3766 1.3983 1.4033 1.4086 1.4165 1.4230 1.4440 1.4503 1.4611 1.4778 1.5288 1.6161 1.6254 1.6348 1.6432 1.6546 1.6608 1.6697 1.6837 1.7094 1.7157 1.7193 1.7301 1.7462 1.7507 1.7628 1.7665 1.7783 1.7874 1.7994 1.8200 1.8335 1.8625 1.8713 1.8773 1.8846 1.8870 1.8902 1.8934 1.8973 1.9080 1.9123 1.9204 1.9305 1.9803 1.9887 2.0240 2.0409 2.0483 2.0512 2.0542 2.0589 2.1749 2.1786 2.2867 2.3171 2.3224 2.3261 2.4451 2.6404 2.7771 2.7793 2.9287 3.1732 3.2005 3.2648 3.4361 3.5641 3.8383 3.8602 4.0222 4.0960 4.1612 4.3220 4.4377 4.7781 5.0043 5.0173 5.1244 5.2507 5.3439 5.4420 5.6449 5.7782 5.8680 5.8944 5.9785 6.1772 6.1959 6.2901 6.3769 6.7828 6.7804 7.0452 7.2883 7.4893 7.6589 7.6910 7.8655 7.9016 8.1247 8.2054 8.2638 8.4056 8.4902 8.5356 8.5596 8.6011 8.6203 8.6913 8.7829 8.8252 8.8855 9.0202 9.0518 9.1002 9.2164 9.2957 9.4064 9.5104 9.5687 9.6311 9.7177 9.8752 10.0532 10.1045 10.2055 10.2392 10.3131 10.4450 10.5242 10.7541 -20.1817 -14.1341 -12.7006 -10.2529 -9.0287 -7.1704 -6.6202 -6.1548 -5.7064 -5.2620 -5.1880 -5.1134 -4.8756 -4.8443 -4.4007 -4.1543 -3.9185 -3.6839 -3.6373 -3.5811 -3.4898 -3.4787 -3.3731 -3.2143 -3.0005 -2.8683 -2.7463 -2.7431 -2.6952 -2.6418 -2.6364 -2.5716 -2.4696 -2.4504 -2.4345 -2.3165 -2.2752 -2.2359 -2.2155 -2.2000 -1.9700 -1.9303 -1.9253 -1.9040 -1.8965 -1.8914 -1.8496 -1.7908 -1.7618 -1.6986 -1.6902 -1.6870 -1.6819 -1.6613 -1.6087 -1.5955 -1.5822 -1.5189 -1.4761 -1.4720 -1.4361 -1.4286 -1.4140 -1.4008 -1.2894 -1.2528 -1.1913 -1.1833 -1.1715 -1.1587 -1.1114 -1.1092 -1.1050 -1.1016 -1.0928 -1.0021 -0.9938 -0.9620 -0.9238 -0.9169 -0.8893 -0.8353 -0.7752 -0.7653 -0.7276 -0.7131 -0.6982 -0.6789 -0.6689 -0.6644 -0.6307 -0.6053 -0.6030 -0.5687 -0.5474 -0.5365 -0.4984 -0.4080 -0.4023 -0.3601 -0.3490 -0.3419 -0.3353 -0.3201 -0.3130 -0.2949 -0.2612 -0.2192 -0.2143 -0.1784 -0.1266 -0.1086 -0.0987 -0.0814 -0.0713 -0.0676 -0.0606 -0.0575 -0.0477 -0.0435 -0.0341 -0.0229 -0.0085 0.0018 0.0439 0.0535 0.0592 0.0888 0.1108 0.1138 0.1255 0.1288 0.1316 0.1420 0.1485 0.1658 0.1711 0.1835 0.1940 0.2012 0.2123 0.2167 0.2189 0.2240 0.2373 0.2402 0.2487 0.2971 0.3060 0.3198 0.3335 0.3384 0.3488 0.3574 0.3760 0.4033 0.4054 0.4090 0.4147 0.4206 0.4260 0.4328 0.4503 0.4599 0.4745 0.4820 0.5458 0.5552 0.6670 0.7012 0.7075 0.7187 0.7546 0.7627 0.7675 0.7796 0.7827 0.8092 0.8196 0.8271 0.8302 0.8544 0.8664 0.8777 0.9351 0.9502 0.9754 0.9819 1.0057 1.0239 1.0466 1.0822 1.1002 1.1112 1.1232 1.1261 1.1348 1.1469 1.1546 1.1584 1.1745 1.1901 1.1994 1.2119 1.2297 1.2336 1.2399 1.2693 1.2813 1.2895 1.2978 1.3098 1.3248 1.3292 1.3644 1.3689 1.3772 1.3964 1.4004 1.4091 1.4207 1.4274 1.4452 1.4519 1.4659 1.4771 1.5204 1.6215 1.6256 1.6368 1.6434 1.6559 1.6578 1.6708 1.6785 1.7125 1.7141 1.7192 1.7298 1.7441 1.7506 1.7629 1.7680 1.7821 1.7894 1.7958 1.8212 1.8374 1.8680 1.8698 1.8793 1.8839 1.8855 1.8901 1.8915 1.8935 1.9086 1.9124 1.9188 1.9298 1.9834 1.9923 2.0244 2.0369 2.0438 2.0507 2.0562 2.0589 2.1751 2.1799 2.2927 2.3106 2.3213 2.3262 2.4540 2.6409 2.7763 2.7877 2.9298 3.1744 3.1954 3.2929 3.4046 3.5636 3.8427 3.8687 4.0176 4.1020 4.1599 4.3230 4.4247 4.7855 4.9874 5.0154 5.1295 5.2232 5.3796 5.4328 5.6376 5.7371 5.8651 5.8808 5.9432 6.1670 6.2082 6.3083 6.3853 6.7611 6.7913 7.0887 7.2418 7.5266 7.6775 7.7308 7.8106 7.8868 8.1221 8.1776 8.2950 8.3577 8.4817 8.5167 8.5734 8.6108 8.6375 8.7076 8.7886 8.8708 8.9247 9.0125 9.0488 9.1586 9.2196 9.3306 9.4131 9.5401 9.5410 9.6586 9.7813 9.8294 9.9692 10.1629 10.1958 10.2861 10.4610 10.4599 10.5741 10.7503 -20.1818 -14.1338 -12.7020 -10.2491 -9.0304 -7.1686 -6.1885 -6.0195 -6.0001 -5.9701 -5.2157 -5.1523 -4.6774 -4.6407 -4.5656 -4.1568 -3.8826 -3.7373 -3.7303 -3.7094 -3.5828 -3.2984 -3.1019 -2.9405 -2.9294 -2.8715 -2.8514 -2.8326 -2.7459 -2.4636 -2.3540 -2.3518 -2.3473 -2.3361 -2.3332 -2.3243 -2.1698 -2.1537 -2.1462 -2.1253 -2.1209 -2.1181 -2.1087 -2.1031 -2.0997 -2.0419 -2.0273 -2.0173 -1.7014 -1.6986 -1.6941 -1.6820 -1.6804 -1.6773 -1.5708 -1.5648 -1.5580 -1.4930 -1.4900 -1.4848 -1.4779 -1.4709 -1.4640 -1.3554 -1.2817 -1.2740 -1.2476 -1.2208 -1.2167 -1.2111 -1.2035 -1.1923 -1.1670 -0.9493 -0.9481 -0.9435 -0.9407 -0.9369 -0.9328 -0.9237 -0.9201 -0.9080 -0.7563 -0.7522 -0.7487 -0.7453 -0.7404 -0.7317 -0.6613 -0.6499 -0.6390 -0.5501 -0.5488 -0.5431 -0.4535 -0.4507 -0.4496 -0.4006 -0.3941 -0.3775 -0.3307 -0.3253 -0.3203 -0.3123 -0.3095 -0.3052 -0.2358 -0.2288 -0.2188 -0.1942 -0.1927 -0.1879 -0.1850 -0.1795 -0.1740 0.0005 0.0135 0.0351 0.0400 0.0455 0.0609 0.1039 0.1093 0.1118 0.1181 0.1214 0.1253 0.1301 0.1333 0.1383 0.1431 0.1473 0.1534 0.1879 0.1939 0.1993 0.2591 0.2677 0.2740 0.2751 0.2787 0.2830 0.2887 0.2915 0.2948 0.3019 0.3072 0.3161 0.3363 0.3387 0.3399 0.3858 0.3928 0.4045 0.4342 0.4492 0.4630 0.4715 0.4802 0.4934 0.5269 0.5324 0.5515 0.5931 0.5959 0.6000 0.6024 0.6062 0.6108 0.6146 0.6190 0.6219 0.6544 0.6632 0.6989 0.7260 0.7334 0.7398 0.7606 0.7634 0.7656 0.7677 0.7739 0.7788 0.7833 0.8007 0.8184 0.8213 0.8305 0.8327 0.8410 0.8438 0.9201 1.0146 1.0230 1.0288 1.0865 1.1057 1.2055 1.2086 1.2115 1.2153 1.2233 1.2275 1.2330 1.2356 1.2399 1.2547 1.2808 1.2848 1.2907 1.3763 1.3791 1.3823 1.3856 1.3891 1.3903 1.4164 1.4204 1.4288 1.4571 1.4611 1.4656 1.4676 1.4703 1.4718 1.4734 1.4836 1.4867 1.5461 1.5527 1.5628 1.5961 1.5995 1.6023 1.6469 1.6506 1.6530 1.6751 1.6771 1.6841 1.7350 1.7363 1.7382 1.7457 1.7525 1.7574 1.7630 1.7667 1.7722 1.7876 1.8081 1.8899 1.8956 1.9033 1.9039 1.9089 1.9097 1.9123 1.9148 1.9182 1.9369 1.9597 1.9623 1.9667 2.0299 2.0325 2.0382 2.0417 2.0442 2.0463 2.7871 2.8013 2.8248 3.0047 3.0487 3.2332 3.2767 3.2796 3.2810 3.2828 3.2856 3.2923 3.7633 3.7699 3.7780 3.7856 3.7897 3.7991 4.2352 4.3014 4.4812 4.9189 4.9383 4.9461 4.9647 4.9815 4.9955 5.0914 5.1023 5.1749 6.4298 6.6100 6.7637 6.7959 6.8166 6.8473 6.8659 6.9494 7.1298 7.1695 7.3096 7.3813 7.3982 7.4409 7.4863 7.8868 8.2191 8.4531 8.5320 8.5977 8.7144 8.7519 8.7872 8.8602 8.9014 8.9661 9.0860 9.1492 9.2043 9.2885 9.3761 9.4055 9.4339 9.5454 9.6039 9.5984 9.7334 9.8261 9.8412 9.8861 9.9866 10.0754 10.1061 10.1660 10.3428 10.5256 10.7088</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99993 0.99978 0.99954 0.99879 0.99730 0.99396 0.99171 0.98249 0.96864 0.88399 0.85673 0.62150 0.30468 0.27086 0.24428 0.22242 0.21526 0.11898 0.08762 0.04333 0.03070 0.02080 0.01328 0.00965 0.00807 0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99984 0.99964 0.99701 0.99196 0.81215 0.76492 0.72195 0.49747 0.23050 0.17500 0.04805 0.03024 0.01523 0.00147 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99985 0.99955 0.99815 0.98742 0.84796 0.76830 0.71239 0.52094 0.24000 0.17941 0.06851 0.04840 0.01331 0.00403 0.00066 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99981 0.99973 0.99780 0.99354 0.81187 0.79041 0.71410 0.52684 0.27155 0.18026 0.06744 0.04173 0.00823 0.00304 0.00117 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99993 0.99989 0.99596 0.99462 0.98684 0.42965 0.40634 0.37046 0.24767 0.15859 0.10902 0.06695 0.04748 0.02662 0.00393 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="189"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.006392 0.007775 0.176673 -0.006100 0.002748 0.188559 -0.006629 -0.009800 0.207278 0.011362 0.003919 0.179772 0.007252 -0.014555 0.176208 0.000545 -0.010777 0.166979 -0.004943 -0.004462 0.187339 -0.011869 0.013564 0.206762 0.002998 0.007904 0.212800 0.007898 -0.006693 0.220628 0.010276 -0.000696 0.197593 0.002434 0.013089 0.177906 0.032019 0.026272 -0.300488 0.089378 -0.002683 -0.222750 0.010623 0.043811 -0.187116 -0.010831 0.051689 -0.230519 -0.024019 -0.022830 -0.274579 0.021156 -0.012428 -0.282326 -0.010562 -0.040814 -0.221018 -0.023815 0.005530 -0.308780 -0.013472 -0.018677 -0.372227 0.054010 -0.020830 -0.360810 0.032881 0.050170 -0.308687 0.015691 0.018190 -0.265548 -0.027113 0.013010 -0.023088 0.014497 0.035267 -0.065532 0.020819 -0.031973 -0.003560 -0.014359 -0.042517 0.014135 0.008815 -0.016711 -0.035738 0.034338 -0.056587 -0.037484 0.018190 0.026258 0.011552 -0.058588 -0.016328 -0.033461 -0.021160 0.046000 0.035793 0.027582 0.054329 0.043796 -0.003297 0.000217 -0.001994 0.027521 -0.002641 -0.039153 -0.030783 0.015744 0.131198 -0.008388 0.019333 0.016741 -0.055403 -0.076878 -0.045042 0.049343 -0.005368 0.060028 -0.021411 -0.103215 0.071156 0.065869 -0.034777 0.125875 -0.006721 0.007714 -0.017914 -0.048523 0.108387 0.044221 -0.010133 0.070231 0.070574 -0.006094 -0.006492 -0.038832 0.086329 0.038586 0.091532 0.014712 0.034393 0.095238 -0.011508 -0.018452 -0.039685 0.062625 0.136636 0.041632 -0.065152 0.071170 0.155192 0.017451 -0.029388 0.029184 0.075869 0.040431 -0.193288 0.131786 -0.300674 -0.074212 -0.053352 -0.116935 0.186110 -0.115595 -0.169787 0.348942 0.010688 0.006859 -0.047619 -0.029155 -0.023463 0.138279 0.210225 -0.248059 0.058607 -0.217275 -0.130886 0.188672 -0.068594 0.396526 0.125910 -0.091810 0.160586 -0.320770 -0.092136 0.070040 -0.030646 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-331.97835186</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-331.91405381</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-331.94620283</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.7312</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4967072E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.61789515514497</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155144968</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447379"
                        xFract="0.16666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894758"
                        xFract="0.33333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342137"
                        xFract="0.66666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789515"
                        xFract="0.83333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="-0.0000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894758"
                        xFract="0.16666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342137"
                        xFract="0.33333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.61789515"
                        xFract="0.66666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.77236894"
                        xFract="0.83333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631586"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631586"
                        xFract="0.0000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078965"
                        xFract="0.33333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526344"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526344"
                        xFract="0.5000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973722"
                        xFract="0.83333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078965"
                        xFract="0.16666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078965"
                        xFract="-0.0000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526344"
                        xFract="0.33333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973722"
                        xFract="0.66666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973722"
                        xFract="0.5000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.05421101"
                        xFract="0.83333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.71933721"
                        xFract="0.00029524"
                        y3="1.2415216"
                        yFract="0.16634986"
                        z3="4.03431964"
                        zFract="0.20171598"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.87362114"
                        xFract="0.33350993"
                        y3="-0.00092226"
                        yFract="-0.00012357"
                        z3="4.02746518"
                        zFract="0.20137326"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.88794621"
                        xFract="0.16862835"
                        y3="2.48501622"
                        yFract="0.33296408"
                        z3="4.06707663"
                        zFract="0.20335383"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02244214"
                        xFract="0.499031"
                        y3="1.25027278"
                        yFract="0.16752242"
                        z3="4.05661644"
                        zFract="0.20283082"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18178441"
                        xFract="0.83384485"
                        y3="-0.00727997"
                        yFract="-0.00097543"
                        z3="4.03041235"
                        zFract="0.20152062"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17954143"
                        xFract="0.6666694"
                        y3="2.48420151"
                        yFract="0.33285492"
                        z3="4.02937007"
                        zFract="0.2014685"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.8740949"
                        xFract="0.00053191"
                        y3="4.97013883"
                        yFract="0.66594242"
                        z3="4.03343838"
                        zFract="0.20167192"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.01846628"
                        xFract="0.33345391"
                        y3="3.71489471"
                        yFract="0.4977539"
                        z3="4.06414801"
                        zFract="0.2032074"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02962384"
                        xFract="0.16737949"
                        y3="6.21315188"
                        yFract="0.83249212"
                        z3="4.03376593"
                        zFract="0.2016883"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18034549"
                        xFract="0.5001318"
                        y3="4.9714397"
                        yFract="0.66611673"
                        z3="4.03295881"
                        zFract="0.20164794"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33741974"
                        xFract="0.83391891"
                        y3="3.72528447"
                        yFract="0.49914601"
                        z3="4.0341196"
                        zFract="0.20170598"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.34053849"
                        xFract="0.66756991"
                        y3="6.21371675"
                        yFract="0.83256781"
                        z3="4.02879007"
                        zFract="0.2014395"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00047343"
                        xFract="0.00050283"
                        y3="-0.00668557"
                        yFract="-0.00089579"
                        z3="6.03696544"
                        zFract="0.30184827"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.14124187"
                        xFract="0.16645016"
                        y3="1.22419935"
                        yFract="0.16402888"
                        z3="6.02469631"
                        zFract="0.30123482"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30981799"
                        xFract="0.33328459"
                        y3="2.49000725"
                        yFract="0.33363283"
                        z3="6.173252"
                        zFract="0.3086626"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.30755178"
                        xFract="0.50225107"
                        y3="-0.03601854"
                        yFract="-0.00482608"
                        z3="6.00419953"
                        zFract="0.30020998"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.4862741"
                        xFract="0.67041431"
                        y3="1.22752838"
                        yFract="0.16447493"
                        z3="6.0152572"
                        zFract="0.30076286"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.62262317"
                        xFract="0.834219"
                        y3="2.48274119"
                        yFract="0.33265926"
                        z3="6.03300889"
                        zFract="0.30165044"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.14039855"
                        xFract="-0.00216332"
                        y3="3.73957009"
                        yFract="0.50106012"
                        z3="6.02664414"
                        zFract="0.30133221"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30714771"
                        xFract="0.16552994"
                        y3="4.98939406"
                        yFract="0.66852241"
                        z3="6.02346202"
                        zFract="0.3011731"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46377278"
                        xFract="0.33380898"
                        y3="6.21293892"
                        yFract="0.83246359"
                        z3="6.03471751"
                        zFract="0.30173588"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.48049029"
                        xFract="0.50184663"
                        y3="3.73365836"
                        yFract="0.50026802"
                        z3="6.0212018"
                        zFract="0.30106009"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.62014444"
                        xFract="0.66738746"
                        y3="4.96868093"
                        yFract="0.66574708"
                        z3="6.03661014"
                        zFract="0.30183051"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77075164"
                        xFract="0.83316187"
                        y3="6.21918828"
                        yFract="0.83330093"
                        z3="6.03957461"
                        zFract="0.30197873"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.70512173"
                        xFract="0.11385997"
                        y3="4.71791317"
                        yFract="0.63214704"
                        z3="10.25641767"
                        zFract="0.51282088"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.56615141"
                        xFract="0.05050331"
                        y3="3.69086023"
                        yFract="0.49453355"
                        z3="9.32763135"
                        zFract="0.46638157"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.75029066"
                        xFract="0.11931027"
                        y3="4.71479345"
                        yFract="0.63172903"
                        z3="8.47001329"
                        zFract="0.42350066"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.17214545"
                        xFract="0.43816936"
                        y3="4.15007663"
                        yFract="0.55606336"
                        z3="10.22212343"
                        zFract="0.51110617"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.21045152"
                        xFract="0.45117162"
                        y3="4.02234473"
                        yFract="0.53894873"
                        z3="8.45559995"
                        zFract="0.42278"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.92999376"
                        xFract="0.48364348"
                        y3="1.31983127"
                        yFract="0.17684247"
                        z3="8.27069484"
                        zFract="0.41353474"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.43884127"
                        xFract="0.35872067"
                        y3="2.33380702"
                        yFract="0.31270376"
                        z3="10.29877788"
                        zFract="0.51493889"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.91269449"
                        xFract="0.68757333"
                        y3="1.70998384"
                        yFract="0.22911851"
                        z3="10.40210537"
                        zFract="0.52010527"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.09829311"
                        xFract="0.75803887"
                        y3="2.71168771"
                        yFract="0.3633355"
                        z3="9.51834437"
                        zFract="0.47591722"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.03044685"
                        xFract="0.70570724"
                        y3="1.64325876"
                        yFract="0.2201781"
                        z3="8.61512805"
                        zFract="0.4307564"/>
                  <atom elementType="C"
                        id="a59"
                        x3="3.59223478"
                        xFract="0.14320597"
                        y3="4.08435026"
                        yFract="0.54725677"
                        z3="9.36439577"
                        zFract="0.46821979"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.60475232"
                        xFract="0.33604703"
                        y3="2.95961453"
                        yFract="0.39655489"
                        z3="9.40125455"
                        zFract="0.47006273"/>
                  <atom elementType="C"
                        id="a61"
                        x3="6.04991482"
                        xFract="0.47149625"
                        y3="3.44090875"
                        yFract="0.46104288"
                        z3="9.38698733"
                        zFract="0.46934937"/>
                  <atom elementType="C"
                        id="a62"
                        x3="7.07343515"
                        xFract="0.66574437"
                        y3="2.31422771"
                        yFract="0.31008035"
                        z3="9.49386793"
                        zFract="0.4746934"/>
                  <atom elementType="O"
                        id="a63"
                        x3="4.31275859"
                        xFract="0.36083351"
                        y3="2.0838879"
                        yFract="0.27921742"
                        z3="8.26079248"
                        zFract="0.41303962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ni48O">
                  <atomArray count="4 10 48 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3254000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
